(3-butoxy-5-hydroxyphenyl)methyl acetate

C13H18O4 — CID 150583952

IUPAC(3-butoxy-5-hydroxyphenyl)methyl acetate
SMILESCCCCOc1cc(O)cc(COC(C)=O)c1
InChIInChI=1S/C13H18O4/c1-3-4-5-16-13-7-11(6-12(15)8-13)9-17-10(2)14/h6-8,15H,3-5,9H2,1-2H3
InChIKeyIOKXTTIFTOTXOV-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.63
Rot. Bonds6

About (3-butoxy-5-hydroxyphenyl)methyl acetate

(3-butoxy-5-hydroxyphenyl)methyl acetate (PubChem CID 150583952) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3-butoxy-5-hydroxyphenyl)methyl acetate.

Molecular Properties

Compound Name(3-butoxy-5-hydroxyphenyl)methyl acetate
PubChem CID150583952
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3-butoxy-5-hydroxyphenyl)methyl acetate
SMILESCCCCOc1cc(O)cc(COC(C)=O)c1
InChIInChI=1S/C13H18O4/c1-3-4-5-16-13-7-11(6-12(15)8-13)9-17-10(2)14/h6-8,15H,3-5,9H2,1-2H3
InChIKeyIOKXTTIFTOTXOV-UHFFFAOYSA-N
XLogP2.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-propoxyphenyl)methyl acetate
CID 150263336
3-(hydroxymethyl)-5-octoxyphenol
CID 59029723
3-(hydroxymethyl)-5-propoxyphenol
CID 15514176
benzyl acetate;butyl acetate
CID 158391193
bis[(4-butoxyphenyl)methyl] oxalate
CID 23367588
bis[(4-butoxyphenyl)methyl] carbonate
CID 54373584
3-(3-chloropropoxy)-5-ethylphenol
CID 142783506
[3,5-bis(prop-2-ynoxy)phenyl]methyl acetate
CID 59806471
(3-dodecoxy-5-octadecoxyphenyl)methyl 4-bromobutanoate
CID 166142824
(3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate
CID 166142956
(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate
CID 59372710
[3-[(4-propoxyphenyl)methyl]phenyl]methyl acetate
CID 174570174

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-5-hydroxyphenyl)methyl acetate?
The IUPAC name of (3-butoxy-5-hydroxyphenyl)methyl acetate (CID 150583952) is (3-butoxy-5-hydroxyphenyl)methyl acetate.
What is the SMILES notation for (3-butoxy-5-hydroxyphenyl)methyl acetate?
The canonical SMILES for (3-butoxy-5-hydroxyphenyl)methyl acetate is CCCCOc1cc(O)cc(COC(C)=O)c1.
What is the InChIKey of (3-butoxy-5-hydroxyphenyl)methyl acetate?
The InChIKey is IOKXTTIFTOTXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-5-16-13-7-11(6-12(15)8-13)9-17-10(2)14/h6-8,15H,3-5,9H2,1-2H3.
What are the key properties of (3-butoxy-5-hydroxyphenyl)methyl acetate?
(3-butoxy-5-hydroxyphenyl)methyl acetate has a molecular weight of 238.28 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-5-hydroxyphenyl)methyl acetate is sourced from PubChem (CID 150583952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).